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First Principles-based Study of the Influence of Pressure on the Gas Adsorption Performance of Coal by ShaoRong Li; ChengYue Wang; ShuGang Li; PengXiang Zhao; HaiFei Lin; Peng Xiao is a Engineering article available to read on EtoBox.

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Based on the first principles calculation of density functional theory, the microscopic mechanism of coal adsorption of methane is studied from the atomic level. Used the Wiser coal model, the charge density, density of states, and adsorption energy under different methane concentrations were studied. By changing the adsorbed methane concentration, it can be found that after the coal adsorbs methane, the energy gap of the coal increases, and the electrical conductivity decreases. As the adsorbed methane concentration increases, the adsorption energy of the system gradually decreases and the stability decreases. In addition, the relationship between gas adsorption characteristics of coal and adsorption concentration and adsorption pressure was quantitatively studied. It was found that as pressure increases, the energy gap of the system becomes widens, the metallicity of the coal body weakens, the electron density of states of spin-up and spin-down is symmetrical, and the overall magnetism of the system is not obvious. The microscopic mechanism of coal adsorption of methane was analyzed, which provides a certain theoretical support for the further development of coal and gas collecti

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Author

ShaoRong Li; ChengYue Wang; ShuGang Li; PengXiang Zhao; HaiFei Lin; Peng Xiao

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Engineering (Physical Sciences)